1-cyclopentyl-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 708166
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n12c(c(cn1)CNC(=O)NC1CCCC1)cccc2
• Canonical SMILES: O=C(NC1CCCC1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C14H18N4O/c19-14(17-12-5-1-2-6-12)15-9-11-10-16-18-8-4-3-7-13(11)18/h3-4,7-8,10,12H,1-2,5-6,9H2,(H2,15,17,19)
• InChIKey: RHSJYFPEUUNMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-cyclopentyl-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea
• 别名: N-cyclopentyl-N'-(pyrazolo[1,5-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.697529
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6925733
• LogD (pH = 7.4): 1.6926297
• Log P: 1.6926304
• 摩尔折射率: 83.8817 cm^3
• 极化性: 28.449385 Å^3
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.55
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 3